GENERAL INFO

Title: cinosulfuron_CONF255_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431493
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N5O7S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1782.01402372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6664 6.2388 -7.0289 10.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8507 -177.3913 -169.1568 -5.0860 20.6317 -8.5508

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Energies

Energy Value Units
SCF Done: -1782.01402372 Eh
Zero-point correction 0.358720 Eh
Thermal correction to Energy 0.385684 Eh
Thermal correction to Enthalpy 0.386628 Eh
Thermal correction to Gibbs Free Energy 0.300176 Eh
Sum of electronic and zero-point Energies -1781.655304 Eh
Sum of electronic and thermal Energies -1781.628339 Eh
Sum of electronic and thermal Enthalpies -1781.627395 Eh
Sum of electronic and thermal Free Energies -1781.713847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6664 6.2388 -7.0289 10.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8507 -177.3913 -169.1568 -5.0860 20.6317 -8.5508

JOB |

Energies

Energy Value Units
SCF Done: -1782.01402372 Eh

Energy Value Units
HF -1782.0140237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6664 6.2388 -7.0289 10.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8507 -177.3913 -169.1568 -5.0860 20.6317 -8.5508

JOB |

Energies

Energy Value Units
SCF Done: -1782.01402372 Eh

Energy Value Units
HF -1782.0140237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6664 6.2388 -7.0289 10.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8507 -177.3913 -169.1568 -5.0860 20.6317 -8.5508

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1782.16448619 Eh

Energy Value Units
HF -1782.1644862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7511 6.1282 -6.7391 10.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8694 -176.0205 -168.1496 -5.4538 19.8486 -7.9376

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